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ZnH4RuRh

Alexandria ALEX

Alex-ID: agm007656367 · 空间群: C2/m (#12)

基础信息

化学式
ZnH4RuRh
Alex-ID
agm007656367
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
121.67
ų
晶胞参数 a
6.0131
Å
晶胞参数 b
6.0131
Å
晶胞参数 c
5.6819
Å
α 角
57.04
°
β 角
57.04
°
γ 角
47.42
°

组成

元素组成(原子分数)
组成信息
化学式
ZnH4RuRh
Zn
2.00 · 14.3%
H
8.00 · 57.1%
Ru
2.00 · 14.3%
Rh
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1665
eV/atom
形成能
0.0348
eV/atom
校正后总能量
-61.2420
eV
原始总能量
-61.2420
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
3.8213
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_601_spg12

分解产物

Zn(H2Rh)2 ZnH6Ru Zn4Rh3 Ru

计算时间

2024-03-15 18:42:05.883725

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007656367).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007656367
data_agm007656367
_cell_length_a     6.01310
_cell_length_b     6.01310
_cell_length_c     5.68188
_cell_angle_alpha  57.03903
_cell_angle_beta   57.03903
_cell_angle_gamma  47.42128
_cell_volume       121.67150
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.94460 0.94460 0.77529 1.00000
  Zn2 Zn 0.05540 0.05540 0.22471 1.00000
  H1 H 0.38890 0.38890 0.99175 1.00000
  H2 H 0.61110 0.61110 0.00825 1.00000
  H3 H 0.01276 0.36314 0.71600 1.00000
  H4 H 0.53153 0.53153 0.61316 1.00000
  H5 H 0.63686 0.98724 0.28400 1.00000
  H6 H 0.36314 0.01276 0.71600 1.00000
  H7 H 0.46847 0.46847 0.38684 1.00000
  H8 H 0.98724 0.63686 0.28400 1.00000
  Ru1 Ru 0.66615 0.66615 0.22304 1.00000
  Ru2 Ru 0.33385 0.33385 0.77696 1.00000
  Rh1 Rh 0.22705 0.22705 0.40440 1.00000
  Rh2 Rh 0.77295 0.77295 0.59560 1.00000
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